General Information of the Compound
| Compound ID |
CP0462686
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| Compound Name |
US8722896, (+/-)-4-Benzyl-N-(9-chloro-3,4- dihydro-2H-1,5-benzodioxepin- 7-ylmethyl)-N- isobutylthiomorpholine-2- carboxamide
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| Structure |
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| Formula |
C26H34N2O3S
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| Molecular Weight |
454.636
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| Canonical SMILES |
CC(C)CN(Cc1ccc2OCCCOc2c1)C(=O)C1CN(Cc2ccccc2)CCS1
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| InChI |
InChI=1S/C26H34N2O3S/c1-20(2)16-28(18-22-9-10-23-24(15-22)31-13-6-12-30-23)26(29)25-19-27(11-14-32-25)17-21-7-4-3-5-8-21/h3-5,7-10,15,20,25H,6,11-14,16-19H2,1-2H3
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| InChIKey |
BCIFHPGKWPSOHL-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound